LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001 Created orthogonal box = (0 -73.368971 0) to (42.359595 73.368971 7.1944196) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5168608 6.5843949 7.1944196 Created 1248 atoms using lattice units in orthogonal box = (0 -73.368971 0) to (42.359595 73.368971 7.1944196) create_atoms CPU = 0.001 seconds 1248 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5168608 6.5843949 7.1944196 Created 1252 atoms using lattice units in orthogonal box = (0 -73.368971 0) to (42.359595 73.368971 7.1944196) create_atoms CPU = 0.001 seconds 1252 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 34 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2496 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_463728687265_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.132 | 6.132 | 6.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6662.4416 0 -6662.4416 80386.375 60 0 -7549.2145 0 -7549.2145 5930.3 Loop time of 1.028 on 1 procs for 60 steps with 2496 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6662.44158439829 -7549.20765918748 -7549.21454303833 Force two-norm initial, final = 1576.7898 0.23833144 Force max component initial, final = 413.63659 0.048017063 Final line search alpha, max atom move = 1 0.048017063 Iterations, force evaluations = 60 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98533 | 0.98533 | 0.98533 | 0.0 | 95.85 Neigh | 0.034154 | 0.034154 | 0.034154 | 0.0 | 3.32 Comm | 0.0044081 | 0.0044081 | 0.0044081 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004114 | | | 0.40 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350944 ave 350944 max 350944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350944 Ave neighs/atom = 140.60256 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.132 | 6.132 | 6.132 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7549.2145 0 -7549.2145 5930.3 44718.784 66 0 -7549.7296 0 -7549.7296 8.4195758 44899.066 Loop time of 0.0954449 on 1 procs for 6 steps with 2496 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7549.21454303833 -7549.72916741108 -7549.72955694785 Force two-norm initial, final = 300.30158 0.58183008 Force max component initial, final = 237.6111 0.35768173 Final line search alpha, max atom move = 0.00029179941 0.00010437132 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093452 | 0.093452 | 0.093452 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037355 | 0.00037355 | 0.00037355 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001619 | | | 1.70 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351064 ave 351064 max 351064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351064 Ave neighs/atom = 140.65064 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.39 | 6.39 | 6.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7549.7296 0 -7549.7296 8.4195758 Loop time of 7.31e-07 on 1 procs for 0 steps with 2496 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350784 ave 350784 max 350784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350784 Ave neighs/atom = 140.53846 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.39 | 6.39 | 6.39 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -7549.7296 -7549.7296 42.350149 147.43659 7.1907982 8.4195758 8.4195758 10.112497 2.3891546 12.757076 2.6973722 1433.6856 Loop time of 5.01e-07 on 1 procs for 0 steps with 2496 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175392 ave 175392 max 175392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350784 ave 350784 max 350784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350784 Ave neighs/atom = 140.53846 Neighbor list builds = 0 Dangerous builds = 0 2496 -7549.72955694785 eV 2.69737224553823 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01